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Cd6CuAu2

Alexandria ALEX

Alex-ID: agm005643339 · Space group: C2/m (#12)

Basic Information

Formula
Cd6CuAu2
Alex-ID
agm005643339
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.51
ų
Cell a
4.4441
Å
Cell b
5.0579
Å
Cell c
9.0052
Å
α angle
101.24
°
β angle
90.00
°
γ angle
116.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6CuAu2
Cd
6.00 · 66.7%
Cu
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.0372
eV/atom
Corrected total energy
-16.5908
eV
Raw total energy
-16.5908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

Cd3Au Cu

Computed at

2023-07-07 00:00:49.441416

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643339).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005643339
data_agm005643339
_cell_length_a     4.44415
_cell_length_b     5.05792
_cell_length_c     9.00516
_cell_angle_alpha  101.24060
_cell_angle_beta   89.99995
_cell_angle_gamma  116.06089
_cell_volume       177.50635
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.33420 0.66840 0.94319 1.00000
  Cd2 Cd 0.66580 0.33160 0.05681 1.00000
  Cd3 Cd 0.99973 0.99946 0.18756 1.00000
  Cd4 Cd 0.66304 0.32609 0.40185 1.00000
  Cd5 Cd 0.00027 0.00054 0.81244 1.00000
  Cd6 Cd 0.33696 0.67391 0.59815 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.67035 0.34071 0.72184 1.00000
  Au2 Au 0.32965 0.65929 0.27816 1.00000
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